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NCID-ZINC01562335

 MMsINC code: MMs02224318
Type: Neutral
Formula: C9H10ClN5
SMILES:   Clc1nc(NCC=C)c2c(n1)n(nc2)C
InChI:   InChI=1/C9H10ClN5/c1-3-4-11-7-6-5-12-15(2)8(6)14-9(10)13-7/h3,5H,1,4H2,2H3,(H,11,13,14)

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Potential Energy
Epot(MMFF94)=22.8569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.667 g/mol  logS: -3.16895  SlogP: 1.9738  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0274854  Sterimol/B1: 2.63521  Sterimol/B2: 2.80751  Sterimol/B3: 3.72249
  Sterimol/B4: 6.41593  Sterimol/L: 13.8206 
 
 Surface and Volume Properties
  Accessible surface: 437.18  Positive charged surface: 268.507  Negative charged surface: 163.113  Volume: 200.25
  Hydrophobic surface: 311.301  Hydrophilic surface: 125.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.